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SmMn2Co3

Alexandria ALEX

Alex-ID: agm034884862 · Space group: Cmmm (#65)

Basic Information

Formula
SmMn2Co3
Alex-ID
agm034884862
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
91.02
ų
Cell a
5.0534
Å
Cell b
5.0534
Å
Cell c
3.9928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMn2Co3
Sm
1.00 · 16.7%
Mn
2.00 · 33.3%
Co
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-44.3456
eV
Raw total energy
-44.3456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
7.3791
Total magnetisation
10.3179
μB

Additional Information

Prototype ID

AB2C3_489_spg12

Decomposition

SmCo2 Sm2MnCo16 Mn

Computed at

2024-09-13 13:41:05.814398

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034884862).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034884862
data_agm034884862
_cell_length_a     5.05339
_cell_length_b     5.05339
_cell_length_c     3.99280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.78433
_cell_volume       91.02336
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.15847 0.84153 0.00000 1.00000
  Co2 Co 0.84153 0.15847 0.00000 1.00000
  Co3 Co 0.00000 0.00000 0.50000 1.00000
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